REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gkv_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGFGNLYN DATA SEQUENCE AEAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA LGKQYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.745 176.094 -0.582 0.000 1.182 1 V CA 0.000 61.958 62.300 -0.570 0.000 1.235 1 V CB 0.000 31.201 31.823 -1.037 0.000 1.184 2 E N 3.040 122.984 120.200 -0.427 0.000 2.035 2 E HA 0.306 4.657 4.350 0.003 0.000 0.271 2 E C -1.083 175.387 176.600 -0.216 0.000 0.953 2 E CA -0.572 55.685 56.400 -0.239 0.000 0.777 2 E CB 0.610 30.245 29.700 -0.109 0.000 1.104 2 E HN 0.568 nan 8.360 nan 0.000 0.408 3 W N 3.373 124.683 121.300 0.017 0.000 2.210 3 W HA 0.047 4.708 4.660 0.002 0.000 0.330 3 W C 1.134 177.664 176.519 0.018 0.000 1.334 3 W CA -0.475 56.884 57.345 0.023 0.000 1.227 3 W CB 0.658 30.136 29.460 0.030 0.000 1.178 3 W HN 0.368 nan 8.180 nan 0.000 0.560 4 T N -1.110 113.613 114.554 0.282 0.000 2.874 4 T HA 0.104 4.456 4.350 0.003 0.000 0.281 4 T C 0.738 175.532 174.700 0.156 0.000 0.994 4 T CA -0.648 61.550 62.100 0.164 0.000 1.015 4 T CB 1.289 70.226 68.868 0.116 0.000 1.028 4 T HN 0.385 nan 8.240 nan 0.000 0.523 5 D N 0.097 120.556 120.400 0.099 0.000 2.144 5 D HA -0.082 4.560 4.640 0.003 0.000 0.199 5 D C 1.900 178.236 176.300 0.059 0.000 0.984 5 D CA 1.226 55.267 54.000 0.069 0.000 0.834 5 D CB -0.143 40.686 40.800 0.048 0.000 0.955 5 D HN 0.738 nan 8.370 nan 0.000 0.465 6 K N 0.733 121.172 120.400 0.066 0.000 2.057 6 K HA -0.160 4.162 4.320 0.003 0.000 0.207 6 K C 1.855 178.497 176.600 0.070 0.000 1.049 6 K CA 1.204 57.525 56.287 0.057 0.000 0.931 6 K CB 0.105 32.637 32.500 0.053 0.000 0.714 6 K HN 0.098 nan 8.250 nan 0.000 0.440 7 E N -0.006 120.264 120.200 0.117 0.000 2.077 7 E HA -0.186 4.166 4.350 0.003 0.000 0.193 7 E C 2.166 178.784 176.600 0.030 0.000 0.989 7 E CA 1.210 57.700 56.400 0.150 0.000 0.800 7 E CB 0.029 29.944 29.700 0.358 0.000 0.746 7 E HN 0.269 nan 8.360 nan 0.000 0.452 8 R N 0.282 120.779 120.500 -0.004 0.000 2.081 8 R HA -0.105 4.237 4.340 0.003 0.000 0.235 8 R C 2.620 178.874 176.300 -0.077 0.000 1.131 8 R CA 1.326 57.352 56.100 -0.122 0.000 0.960 8 R CB -0.397 29.853 30.300 -0.084 0.000 0.856 8 R HN 0.017 nan 8.270 nan 0.000 0.436 9 S N 0.694 116.383 115.700 -0.018 0.000 2.368 9 S HA -0.082 4.389 4.470 0.003 0.000 0.225 9 S C 1.944 176.554 174.600 0.016 0.000 1.030 9 S CA 0.984 59.184 58.200 0.000 0.000 0.999 9 S CB -0.115 63.094 63.200 0.016 0.000 0.844 9 S HN 0.190 nan 8.310 nan 0.000 0.459 10 I N 1.167 121.752 120.570 0.025 0.000 2.163 10 I HA -0.205 3.967 4.170 0.003 0.000 0.243 10 I C 2.140 178.298 176.117 0.069 0.000 1.085 10 I CA 1.414 62.742 61.300 0.047 0.000 1.347 10 I CB -0.406 37.628 38.000 0.056 0.000 1.044 10 I HN 0.330 nan 8.210 nan 0.000 0.408 11 I N -0.171 120.418 120.570 0.031 0.000 2.226 11 I HA -0.311 3.861 4.170 0.003 0.000 0.245 11 I C 2.780 178.954 176.117 0.095 0.000 1.100 11 I CA 1.434 62.759 61.300 0.042 0.000 1.374 11 I CB -0.381 37.469 38.000 -0.250 0.000 1.057 11 I HN 0.218 nan 8.210 nan 0.000 0.413 12 S N 0.479 116.177 115.700 -0.003 0.000 2.368 12 S HA -0.257 4.215 4.470 0.003 0.000 0.225 12 S C 1.883 176.541 174.600 0.096 0.000 1.030 12 S CA 1.993 60.205 58.200 0.020 0.000 0.999 12 S CB -0.299 62.884 63.200 -0.028 0.000 0.844 12 S HN 0.457 nan 8.310 nan 0.000 0.459 13 D N 0.935 121.396 120.400 0.101 0.000 2.097 13 D HA -0.078 4.564 4.640 0.003 0.000 0.195 13 D C 1.889 178.313 176.300 0.207 0.000 0.989 13 D CA 1.413 55.511 54.000 0.164 0.000 0.827 13 D CB -0.475 40.406 40.800 0.136 0.000 0.966 13 D HN 0.530 nan 8.370 nan 0.000 0.456 14 I N -0.575 120.078 120.570 0.139 0.000 2.127 14 I HA -0.288 3.883 4.170 0.003 0.000 0.241 14 I C 2.148 178.244 176.117 -0.035 0.000 1.075 14 I CA 0.979 62.294 61.300 0.025 0.000 1.334 14 I CB -0.357 37.611 38.000 -0.054 0.000 1.040 14 I HN -0.014 nan 8.210 nan 0.000 0.405 15 F N 0.817 120.802 119.950 0.059 0.000 2.293 15 F HA -0.187 4.340 4.527 0.000 0.000 0.300 15 F C 2.845 178.702 175.800 0.095 0.000 1.086 15 F CA 1.449 59.512 58.000 0.105 0.000 1.375 15 F CB -0.463 38.580 39.000 0.072 0.000 1.045 15 F HN 0.138 nan 8.300 nan 0.000 0.516 16 S N -1.794 113.988 115.700 0.136 0.000 2.489 16 S HA -0.103 4.369 4.470 0.003 0.000 0.228 16 S C 1.417 175.887 174.600 -0.218 0.000 0.995 16 S CA 0.800 58.967 58.200 -0.054 0.000 0.934 16 S CB -0.513 62.602 63.200 -0.141 0.000 0.771 16 S HN 0.427 nan 8.310 nan 0.000 0.522 17 H N -0.161 118.926 119.070 0.027 0.000 2.652 17 H HA 0.430 4.987 4.556 0.002 0.000 0.274 17 H C 0.035 175.355 175.328 -0.015 0.000 1.021 17 H CA -0.132 55.914 56.048 -0.004 0.000 1.187 17 H CB 0.151 29.901 29.762 -0.020 0.000 1.505 17 H HN 0.430 nan 8.280 nan 0.000 0.530 18 M N 1.706 121.358 119.600 0.088 0.000 2.180 18 M HA 0.056 4.538 4.480 0.003 0.000 0.358 18 M C -0.450 175.945 176.300 0.158 0.000 1.233 18 M CA -0.462 54.881 55.300 0.072 0.000 1.114 18 M CB 0.881 33.480 32.600 -0.002 0.000 1.594 18 M HN -0.107 nan 8.290 nan 0.000 0.467 19 D N 3.682 124.145 120.400 0.105 0.000 2.441 19 D HA 0.088 4.730 4.640 0.003 0.000 0.221 19 D C 0.304 176.718 176.300 0.190 0.000 1.156 19 D CA 0.181 54.242 54.000 0.101 0.000 0.896 19 D CB 0.134 40.958 40.800 0.040 0.000 1.028 19 D HN 0.609 nan 8.370 nan 0.000 0.509 20 Y N 1.374 121.638 120.300 -0.060 0.000 2.256 20 Y HA -0.198 4.355 4.550 0.006 0.000 0.288 20 Y C 1.584 177.461 175.900 -0.038 0.000 1.155 20 Y CA 0.311 58.357 58.100 -0.090 0.000 1.203 20 Y CB 0.333 38.666 38.460 -0.211 0.000 0.980 20 Y HN 0.350 nan 8.280 nan 0.000 0.530 21 D N -0.252 120.244 120.400 0.160 0.000 2.264 21 D HA -0.132 4.510 4.640 0.003 0.000 0.208 21 D C 1.379 177.713 176.300 0.057 0.000 0.966 21 D CA 1.261 55.321 54.000 0.101 0.000 0.864 21 D CB -0.202 40.645 40.800 0.079 0.000 0.933 21 D HN 0.471 nan 8.370 nan 0.000 0.499 22 D N -0.645 119.781 120.400 0.043 0.000 2.414 22 D HA -0.028 4.614 4.640 0.003 0.000 0.237 22 D C 1.977 178.269 176.300 -0.013 0.000 0.975 22 D CA 0.164 54.169 54.000 0.009 0.000 0.917 22 D CB 0.275 41.073 40.800 -0.003 0.000 1.061 22 D HN -0.150 nan 8.370 nan 0.000 0.480 23 I N 1.132 121.688 120.570 -0.024 0.000 2.252 23 I HA -0.004 4.168 4.170 0.003 0.000 0.245 23 I C 2.495 178.575 176.117 -0.062 0.000 1.102 23 I CA 1.369 62.628 61.300 -0.068 0.000 1.385 23 I CB -1.613 36.316 38.000 -0.118 0.000 1.064 23 I HN 0.178 nan 8.210 nan 0.000 0.414 24 G N 2.179 110.952 108.800 -0.045 0.000 2.459 24 G HA2 -0.191 3.771 3.960 0.003 0.000 0.217 24 G HA3 -0.191 3.771 3.960 0.003 0.000 0.217 24 G C -0.454 174.434 174.900 -0.020 0.000 1.183 24 G CA 0.681 45.758 45.100 -0.038 0.000 0.776 24 G HN 0.301 nan 8.290 nan 0.000 0.552 25 P HA 0.005 nan 4.420 nan 0.000 0.217 25 P C 1.776 179.060 177.300 -0.027 0.000 1.150 25 P CA 1.298 64.395 63.100 -0.004 0.000 0.832 25 P CB 0.022 31.728 31.700 0.010 0.000 0.787 26 K N -0.515 119.864 120.400 -0.034 0.000 2.057 26 K HA -0.075 4.246 4.320 0.003 0.000 0.207 26 K C 2.137 178.706 176.600 -0.052 0.000 1.049 26 K CA 1.508 57.767 56.287 -0.048 0.000 0.931 26 K CB -0.633 31.833 32.500 -0.056 0.000 0.714 26 K HN 0.034 nan 8.250 nan 0.000 0.440 27 A N 1.216 124.007 122.820 -0.047 0.000 1.873 27 A HA -0.145 4.177 4.320 0.003 0.000 0.215 27 A C 2.081 179.645 177.584 -0.033 0.000 1.186 27 A CA 1.129 53.145 52.037 -0.035 0.000 0.616 27 A CB -0.505 18.482 19.000 -0.023 0.000 0.823 27 A HN 0.211 nan 8.150 nan 0.000 0.442 28 L N -0.057 121.141 121.223 -0.043 0.000 2.056 28 L HA -0.060 4.282 4.340 0.003 0.000 0.207 28 L C 2.538 179.346 176.870 -0.104 0.000 1.078 28 L CA 2.467 57.266 54.840 -0.069 0.000 0.749 28 L CB -0.668 41.340 42.059 -0.085 0.000 0.901 28 L HN 0.294 nan 8.230 nan 0.000 0.433 29 S N -0.525 115.122 115.700 -0.089 0.000 2.382 29 S HA -0.222 4.250 4.470 0.003 0.000 0.228 29 S C 2.075 176.618 174.600 -0.095 0.000 1.027 29 S CA 1.466 59.610 58.200 -0.093 0.000 0.991 29 S CB -0.403 62.757 63.200 -0.067 0.000 0.823 29 S HN 0.446 nan 8.310 nan 0.000 0.469 30 R N 0.282 120.732 120.500 -0.083 0.000 2.081 30 R HA -0.113 4.228 4.340 0.003 0.000 0.235 30 R C 2.650 178.885 176.300 -0.108 0.000 1.131 30 R CA 1.566 57.609 56.100 -0.095 0.000 0.960 30 R CB -0.754 29.500 30.300 -0.076 0.000 0.856 30 R HN 0.492 nan 8.270 nan 0.000 0.436 31 C N 0.528 119.794 119.300 -0.057 0.000 2.429 31 C HA -0.007 4.455 4.460 0.003 0.000 0.277 31 C C 2.465 177.403 174.990 -0.085 0.000 1.262 31 C CA 0.621 59.639 59.018 -0.000 0.000 1.733 31 C CB -1.023 26.741 27.740 0.040 0.000 2.010 31 C HN 0.579 nan 8.230 nan 0.000 0.483 32 L N 0.153 121.306 121.223 -0.116 0.000 2.275 32 L HA -0.066 4.276 4.340 0.003 0.000 0.215 32 L C 2.260 179.034 176.870 -0.161 0.000 1.119 32 L CA 1.310 56.070 54.840 -0.134 0.000 0.790 32 L CB -0.455 41.520 42.059 -0.140 0.000 0.919 32 L HN 0.404 nan 8.230 nan 0.000 0.443 33 I N -1.553 118.913 120.570 -0.172 0.000 2.628 33 I HA -0.123 4.049 4.170 0.003 0.000 0.255 33 I C 2.208 178.168 176.117 -0.260 0.000 1.119 33 I CA 0.377 61.568 61.300 -0.182 0.000 1.448 33 I CB 0.128 38.038 38.000 -0.149 0.000 1.133 33 I HN -0.084 nan 8.210 nan 0.000 0.438 34 V N -0.378 119.316 119.914 -0.365 0.000 2.591 34 V HA -0.153 3.969 4.120 0.003 0.000 0.249 34 V C 0.155 175.717 176.094 -0.887 0.000 1.053 34 V CA 1.268 63.202 62.300 -0.610 0.000 1.068 34 V CB -0.522 30.852 31.823 -0.747 0.000 0.689 34 V HN 0.332 nan 8.190 nan 0.000 0.462 35 Y N 0.253 120.243 120.300 -0.517 0.000 2.511 35 Y HA 0.368 4.929 4.550 0.018 0.000 0.356 35 Y C -1.622 173.600 175.900 -1.131 0.000 1.002 35 Y CA -2.990 54.380 58.100 -1.217 0.000 1.127 35 Y CB 0.391 38.238 38.460 -1.022 0.000 1.137 35 Y HN 0.130 nan 8.280 nan 0.000 0.652 36 P HA -0.198 nan 4.420 nan 0.000 0.222 36 P C 0.992 178.247 177.300 -0.074 0.000 1.142 36 P CA 1.549 64.516 63.100 -0.221 0.000 0.788 36 P CB -0.054 31.601 31.700 -0.075 0.000 0.767 37 W N 1.018 122.362 121.300 0.073 0.000 2.465 37 W HA -0.064 4.590 4.660 -0.011 0.000 0.268 37 W C 1.698 178.247 176.519 0.050 0.000 1.242 37 W CA 1.447 58.816 57.345 0.041 0.000 1.248 37 W CB -2.453 27.027 29.460 0.033 0.000 1.118 37 W HN -0.051 nan 8.180 nan 0.000 0.587 38 T N -1.660 112.834 114.554 -0.100 0.000 3.051 38 T HA -0.141 4.211 4.350 0.003 0.000 0.269 38 T C 1.504 176.334 174.700 0.216 0.000 1.127 38 T CA 1.330 63.496 62.100 0.111 0.000 1.107 38 T CB -0.502 68.387 68.868 0.036 0.000 0.898 38 T HN 0.441 nan 8.240 nan 0.000 0.517 39 Q N 1.177 121.043 119.800 0.109 0.000 2.291 39 Q HA -0.095 4.247 4.340 0.003 0.000 0.206 39 Q C 2.424 178.459 176.000 0.058 0.000 0.976 39 Q CA 1.205 57.091 55.803 0.139 0.000 0.875 39 Q CB -0.311 28.457 28.738 0.051 0.000 0.927 39 Q HN 0.790 nan 8.270 nan 0.000 0.450 40 R N -0.190 120.268 120.500 -0.069 0.000 2.293 40 R HA -0.122 4.220 4.340 0.003 0.000 0.219 40 R C 0.964 177.015 176.300 -0.416 0.000 1.091 40 R CA 1.304 57.269 56.100 -0.224 0.000 1.004 40 R CB -0.189 29.958 30.300 -0.255 0.000 0.865 40 R HN 0.352 nan 8.270 nan 0.000 0.469 41 H N -0.716 118.180 119.070 -0.291 0.000 2.539 41 H HA 0.107 4.663 4.556 0.001 0.000 0.269 41 H C -0.115 174.555 175.328 -1.097 0.000 0.980 41 H CA 0.351 56.001 56.048 -0.663 0.000 1.152 41 H CB 0.331 29.575 29.762 -0.864 0.000 1.407 41 H HN 0.268 nan 8.280 nan 0.000 0.564 42 F N -0.257 119.502 119.950 -0.317 0.000 2.814 42 F HA 0.232 4.758 4.527 -0.001 0.000 0.326 42 F C 1.633 177.236 175.800 -0.329 0.000 1.159 42 F CA -0.215 57.331 58.000 -0.757 0.000 1.234 42 F CB 0.621 38.979 39.000 -1.071 0.000 1.016 42 F HN -0.130 nan 8.300 nan 0.000 0.510 43 S N 0.275 115.956 115.700 -0.031 0.000 2.419 43 S HA -0.131 4.341 4.470 0.003 0.000 0.233 43 S C 2.351 177.052 174.600 0.169 0.000 1.016 43 S CA 1.356 59.596 58.200 0.066 0.000 0.974 43 S CB -0.391 62.822 63.200 0.021 0.000 0.786 43 S HN 0.593 nan 8.310 nan 0.000 0.492 44 G N 0.265 109.221 108.800 0.261 0.000 2.848 44 G HA2 0.162 4.124 3.960 0.003 0.000 0.208 44 G HA3 0.162 4.124 3.960 0.003 0.000 0.208 44 G C 0.178 175.320 174.900 0.402 0.000 1.152 44 G CA -0.072 45.201 45.100 0.288 0.000 0.789 44 G HN 0.233 nan 8.290 nan 0.000 0.531 45 F N 0.354 120.362 119.950 0.097 0.000 2.352 45 F HA 0.593 5.123 4.527 0.006 0.000 0.304 45 F C 1.456 177.301 175.800 0.076 0.000 1.215 45 F CA -1.007 57.053 58.000 0.100 0.000 1.121 45 F CB -0.025 39.060 39.000 0.142 0.000 1.329 45 F HN 0.036 nan 8.300 nan 0.000 0.528 46 G N -0.297 108.648 108.800 0.242 0.000 2.580 46 G HA2 0.020 3.982 3.960 0.003 0.000 0.225 46 G HA3 0.020 3.982 3.960 0.003 0.000 0.225 46 G C -0.471 174.520 174.900 0.152 0.000 1.521 46 G CA -0.740 44.449 45.100 0.148 0.000 1.068 46 G HN 0.564 nan 8.290 nan 0.000 0.564 47 N N 0.909 119.680 118.700 0.119 0.000 2.347 47 N HA -0.014 4.728 4.740 0.003 0.000 0.278 47 N C 0.235 175.824 175.510 0.133 0.000 1.367 47 N CA 0.382 53.509 53.050 0.128 0.000 0.898 47 N CB 0.685 39.242 38.487 0.116 0.000 1.203 47 N HN 0.280 nan 8.380 nan 0.000 0.491 48 L N 1.762 123.071 121.223 0.143 0.000 3.122 48 L HA 0.113 4.455 4.340 0.003 0.000 0.274 48 L C 1.300 178.232 176.870 0.103 0.000 1.222 48 L CA -0.283 54.616 54.840 0.099 0.000 1.028 48 L CB -0.137 41.974 42.059 0.087 0.000 1.386 48 L HN 0.538 nan 8.230 nan 0.000 0.578 49 Y N 2.537 122.850 120.300 0.023 0.000 2.165 49 Y HA -0.251 4.302 4.550 0.004 0.000 0.286 49 Y C 0.958 176.863 175.900 0.008 0.000 1.155 49 Y CA 1.691 59.801 58.100 0.016 0.000 1.164 49 Y CB 0.406 38.876 38.460 0.017 0.000 0.978 49 Y HN 0.562 nan 8.280 nan 0.000 0.513 50 N N -2.424 116.079 118.700 -0.329 0.000 3.106 50 N HA 0.326 5.067 4.740 0.003 0.000 0.253 50 N C 0.240 175.645 175.510 -0.174 0.000 1.506 50 N CA -0.202 52.615 53.050 -0.389 0.000 0.876 50 N CB 0.443 38.581 38.487 -0.582 0.000 1.452 50 N HN 0.017 nan 8.380 nan 0.000 0.542 51 A N 0.003 122.732 122.820 -0.151 0.000 1.892 51 A HA -0.259 4.063 4.320 0.003 0.000 0.218 51 A C 1.847 179.391 177.584 -0.067 0.000 1.188 51 A CA 2.358 54.335 52.037 -0.100 0.000 0.631 51 A CB -1.239 17.703 19.000 -0.096 0.000 0.822 51 A HN 0.880 nan 8.150 nan 0.000 0.447 52 E N -0.267 119.899 120.200 -0.058 0.000 2.058 52 E HA -0.130 4.222 4.350 0.003 0.000 0.194 52 E C 2.112 178.711 176.600 -0.002 0.000 0.997 52 E CA 1.375 57.760 56.400 -0.024 0.000 0.801 52 E CB -0.335 29.359 29.700 -0.010 0.000 0.746 52 E HN 0.536 nan 8.360 nan 0.000 0.450 53 A N 0.911 123.738 122.820 0.012 0.000 1.877 53 A HA -0.176 4.146 4.320 0.003 0.000 0.216 53 A C 2.230 179.832 177.584 0.030 0.000 1.186 53 A CA 1.620 53.686 52.037 0.047 0.000 0.620 53 A CB -0.736 18.325 19.000 0.101 0.000 0.822 53 A HN 0.372 nan 8.150 nan 0.000 0.443 54 I N -0.227 120.344 120.570 0.002 0.000 2.127 54 I HA -0.284 3.888 4.170 0.003 0.000 0.241 54 I C 2.313 178.421 176.117 -0.014 0.000 1.075 54 I CA 1.547 62.841 61.300 -0.010 0.000 1.334 54 I CB -0.390 37.581 38.000 -0.047 0.000 1.040 54 I HN 0.306 nan 8.210 nan 0.000 0.405 55 I N 0.644 121.200 120.570 -0.024 0.000 2.264 55 I HA -0.217 3.954 4.170 0.003 0.000 0.248 55 I C 2.344 178.458 176.117 -0.005 0.000 1.111 55 I CA 1.655 62.942 61.300 -0.023 0.000 1.382 55 I CB -0.705 37.276 38.000 -0.031 0.000 1.060 55 I HN 0.298 nan 8.210 nan 0.000 0.418 56 G N -0.013 108.791 108.800 0.006 0.000 3.042 56 G HA2 -0.091 3.871 3.960 0.003 0.000 0.212 56 G HA3 -0.091 3.871 3.960 0.003 0.000 0.212 56 G C 0.629 175.546 174.900 0.028 0.000 1.166 56 G CA -0.249 44.860 45.100 0.015 0.000 0.767 56 G HN 0.218 nan 8.290 nan 0.000 0.546 57 N N 1.496 120.218 118.700 0.037 0.000 2.438 57 N HA 0.191 4.933 4.740 0.003 0.000 0.267 57 N C 1.494 177.040 175.510 0.060 0.000 1.222 57 N CA 0.410 53.495 53.050 0.059 0.000 0.930 57 N CB 1.369 39.908 38.487 0.087 0.000 1.083 57 N HN 0.045 nan 8.380 nan 0.000 0.476 58 A N 4.654 127.502 122.820 0.047 0.000 2.067 58 A HA -0.131 4.190 4.320 0.003 0.000 0.219 58 A C 1.835 179.445 177.584 0.044 0.000 1.158 58 A CA 0.892 52.953 52.037 0.039 0.000 0.661 58 A CB -0.108 18.905 19.000 0.022 0.000 0.801 58 A HN 0.728 nan 8.150 nan 0.000 0.452 59 N N 0.103 118.828 118.700 0.041 0.000 2.216 59 N HA -0.090 4.651 4.740 0.003 0.000 0.183 59 N C 1.704 177.344 175.510 0.217 0.000 1.017 59 N CA 1.470 54.510 53.050 -0.016 0.000 0.861 59 N CB -0.359 37.969 38.487 -0.264 0.000 0.986 59 N HN 0.268 nan 8.380 nan 0.000 0.428 60 V N 1.779 121.853 119.914 0.267 0.000 2.358 60 V HA -0.166 3.955 4.120 0.003 0.000 0.246 60 V C 2.458 178.625 176.094 0.121 0.000 1.047 60 V CA 1.720 64.127 62.300 0.180 0.000 1.035 60 V CB -0.898 30.945 31.823 0.033 0.000 0.658 60 V HN 0.258 nan 8.190 nan 0.000 0.452 61 A N 0.122 122.996 122.820 0.091 0.000 1.883 61 A HA -0.167 4.155 4.320 0.003 0.000 0.217 61 A C 2.449 180.093 177.584 0.099 0.000 1.186 61 A CA 2.226 54.306 52.037 0.070 0.000 0.624 61 A CB -0.877 18.154 19.000 0.052 0.000 0.822 61 A HN 0.577 nan 8.150 nan 0.000 0.444 62 A N -1.542 121.350 122.820 0.119 0.000 1.908 62 A HA -0.252 4.069 4.320 0.003 0.000 0.218 62 A C 2.164 179.863 177.584 0.191 0.000 1.181 62 A CA 1.806 53.924 52.037 0.135 0.000 0.627 62 A CB -0.971 18.092 19.000 0.105 0.000 0.818 62 A HN 0.757 nan 8.150 nan 0.000 0.445 63 H N -0.807 118.366 119.070 0.172 0.000 2.395 63 H HA -0.072 4.485 4.556 0.001 0.000 0.299 63 H C 2.319 177.745 175.328 0.164 0.000 1.070 63 H CA 1.230 57.413 56.048 0.225 0.000 1.356 63 H CB -0.119 29.861 29.762 0.363 0.000 1.401 63 H HN 0.483 nan 8.280 nan 0.000 0.524 64 G N 0.826 109.642 108.800 0.026 0.000 2.422 64 G HA2 -0.183 3.778 3.960 0.003 0.000 0.218 64 G HA3 -0.183 3.778 3.960 0.003 0.000 0.218 64 G C 1.835 176.727 174.900 -0.014 0.000 1.146 64 G CA 0.644 45.728 45.100 -0.026 0.000 0.769 64 G HN 0.344 nan 8.290 nan 0.000 0.547 65 I N 0.179 120.780 120.570 0.052 0.000 2.315 65 I HA -0.131 4.041 4.170 0.003 0.000 0.248 65 I C 2.787 179.014 176.117 0.183 0.000 1.117 65 I CA 1.058 62.435 61.300 0.129 0.000 1.404 65 I CB -0.131 37.987 38.000 0.197 0.000 1.071 65 I HN 0.097 nan 8.210 nan 0.000 0.419 66 K N 0.402 120.872 120.400 0.116 0.000 2.057 66 K HA -0.136 4.185 4.320 0.003 0.000 0.207 66 K C 2.130 178.777 176.600 0.079 0.000 1.049 66 K CA 1.242 57.602 56.287 0.122 0.000 0.931 66 K CB -0.214 32.309 32.500 0.038 0.000 0.714 66 K HN 0.133 nan 8.250 nan 0.000 0.440 67 V N 2.105 121.988 119.914 -0.052 0.000 2.255 67 V HA -0.274 3.848 4.120 0.003 0.000 0.247 67 V C 2.281 178.396 176.094 0.036 0.000 1.051 67 V CA 1.690 63.989 62.300 -0.003 0.000 1.018 67 V CB -0.406 31.401 31.823 -0.027 0.000 0.641 67 V HN 0.308 nan 8.190 nan 0.000 0.445 68 L N -0.988 120.209 121.223 -0.044 0.000 2.046 68 L HA -0.194 4.148 4.340 0.003 0.000 0.208 68 L C 2.636 179.446 176.870 -0.099 0.000 1.077 68 L CA 1.634 56.353 54.840 -0.201 0.000 0.747 68 L CB -0.951 40.756 42.059 -0.587 0.000 0.896 68 L HN 0.448 nan 8.230 nan 0.000 0.432 69 H N -0.299 118.891 119.070 0.201 0.000 2.456 69 H HA -0.070 4.488 4.556 0.003 0.000 0.296 69 H C 2.192 177.644 175.328 0.207 0.000 1.079 69 H CA 1.254 57.492 56.048 0.316 0.000 1.322 69 H CB -0.217 29.708 29.762 0.272 0.000 1.388 69 H HN 0.354 nan 8.280 nan 0.000 0.538 70 G N 0.479 109.438 108.800 0.265 0.000 2.471 70 G HA2 -0.142 3.820 3.960 0.003 0.000 0.219 70 G HA3 -0.142 3.820 3.960 0.003 0.000 0.219 70 G C 1.776 176.854 174.900 0.297 0.000 1.125 70 G CA 0.156 45.401 45.100 0.243 0.000 0.775 70 G HN 0.298 nan 8.290 nan 0.000 0.548 71 L N 0.225 121.603 121.223 0.258 0.000 2.418 71 L HA 0.068 4.410 4.340 0.003 0.000 0.218 71 L C 2.096 179.072 176.870 0.177 0.000 1.125 71 L CA 0.236 55.246 54.840 0.284 0.000 0.835 71 L CB -0.161 42.094 42.059 0.326 0.000 0.953 71 L HN 0.012 nan 8.230 nan 0.000 0.454 72 D N 0.945 121.434 120.400 0.148 0.000 2.123 72 D HA -0.208 4.434 4.640 0.003 0.000 0.196 72 D C 2.217 178.534 176.300 0.028 0.000 0.992 72 D CA 1.304 55.346 54.000 0.070 0.000 0.833 72 D CB -0.120 40.802 40.800 0.203 0.000 0.954 72 D HN 0.424 nan 8.370 nan 0.000 0.455 73 R N 0.413 120.942 120.500 0.049 0.000 2.120 73 R HA -0.014 4.327 4.340 0.003 0.000 0.234 73 R C 2.240 178.551 176.300 0.017 0.000 1.123 73 R CA 1.548 57.628 56.100 -0.032 0.000 0.975 73 R CB -0.883 29.319 30.300 -0.164 0.000 0.866 73 R HN 0.138 nan 8.270 nan 0.000 0.446 74 G N 1.237 110.162 108.800 0.208 0.000 2.394 74 G HA2 -0.143 3.819 3.960 0.003 0.000 0.215 74 G HA3 -0.143 3.819 3.960 0.003 0.000 0.215 74 G C 1.503 176.529 174.900 0.211 0.000 1.165 74 G CA 0.657 45.990 45.100 0.388 0.000 0.784 74 G HN 0.160 nan 8.290 nan 0.000 0.535 75 V N 0.920 120.796 119.914 -0.063 0.000 2.407 75 V HA -0.165 3.956 4.120 0.003 0.000 0.248 75 V C 2.672 178.624 176.094 -0.237 0.000 1.055 75 V CA 2.214 64.253 62.300 -0.435 0.000 1.049 75 V CB -0.359 31.049 31.823 -0.692 0.000 0.662 75 V HN 0.431 nan 8.190 nan 0.000 0.455 76 K N 0.267 120.592 120.400 -0.126 0.000 2.097 76 K HA -0.164 4.158 4.320 0.003 0.000 0.206 76 K C 0.899 177.461 176.600 -0.064 0.000 1.049 76 K CA 1.542 57.779 56.287 -0.083 0.000 0.933 76 K CB 0.030 32.501 32.500 -0.049 0.000 0.717 76 K HN 0.454 nan 8.250 nan 0.000 0.442 77 N N 0.457 119.136 118.700 -0.034 0.000 2.762 77 N HA 0.149 4.891 4.740 0.003 0.000 0.252 77 N C -0.068 175.461 175.510 0.033 0.000 1.269 77 N CA -0.099 52.947 53.050 -0.008 0.000 0.799 77 N CB 0.620 39.111 38.487 0.006 0.000 1.173 77 N HN 0.074 nan 8.380 nan 0.000 0.516 78 M N -0.255 119.329 119.600 -0.028 0.000 2.539 78 M HA -0.039 4.443 4.480 0.003 0.000 0.261 78 M C 0.138 176.594 176.300 0.259 0.000 1.069 78 M CA 1.117 56.409 55.300 -0.012 0.000 1.081 78 M CB 0.254 32.551 32.600 -0.504 0.000 1.412 78 M HN 0.243 nan 8.290 nan 0.000 0.482 79 D N -0.674 119.845 120.400 0.198 0.000 2.349 79 D HA 0.031 4.673 4.640 0.003 0.000 0.214 79 D C 0.365 176.756 176.300 0.152 0.000 1.063 79 D CA 0.512 54.650 54.000 0.229 0.000 0.847 79 D CB -0.020 40.883 40.800 0.170 0.000 0.933 79 D HN 0.251 nan 8.370 nan 0.000 0.513 80 N N 0.335 119.113 118.700 0.130 0.000 2.451 80 N HA 0.183 4.925 4.740 0.003 0.000 0.271 80 N C 1.084 176.657 175.510 0.106 0.000 1.410 80 N CA -0.061 53.044 53.050 0.092 0.000 0.884 80 N CB 0.268 38.788 38.487 0.055 0.000 1.332 80 N HN -0.057 nan 8.380 nan 0.000 0.498 81 I N -0.025 120.638 120.570 0.156 0.000 2.142 81 I HA -0.217 3.954 4.170 0.003 0.000 0.240 81 I C 2.310 178.549 176.117 0.203 0.000 1.078 81 I CA 1.327 62.753 61.300 0.211 0.000 1.343 81 I CB -0.262 37.847 38.000 0.181 0.000 1.046 81 I HN 0.253 nan 8.210 nan 0.000 0.405 82 A N 0.778 123.662 122.820 0.106 0.000 1.917 82 A HA -0.240 4.082 4.320 0.003 0.000 0.219 82 A C 2.504 180.139 177.584 0.085 0.000 1.182 82 A CA 2.217 54.301 52.037 0.078 0.000 0.633 82 A CB -0.889 18.135 19.000 0.040 0.000 0.819 82 A HN 0.478 nan 8.150 nan 0.000 0.448 83 A N -1.425 121.434 122.820 0.065 0.000 1.897 83 A HA -0.021 4.301 4.320 0.003 0.000 0.215 83 A C 2.277 179.866 177.584 0.010 0.000 1.181 83 A CA 2.095 54.154 52.037 0.036 0.000 0.620 83 A CB -1.190 17.826 19.000 0.025 0.000 0.821 83 A HN 0.420 nan 8.150 nan 0.000 0.443 84 T N -1.177 113.372 114.554 -0.008 0.000 2.759 84 T HA -0.157 4.195 4.350 0.003 0.000 0.269 84 T C 1.161 175.692 174.700 -0.282 0.000 1.042 84 T CA 1.682 63.694 62.100 -0.147 0.000 1.140 84 T CB -0.406 68.345 68.868 -0.194 0.000 0.864 84 T HN 0.588 nan 8.240 nan 0.000 0.455 85 Y N 0.429 120.706 120.300 -0.039 0.000 2.493 85 Y HA 0.507 5.063 4.550 0.009 0.000 0.275 85 Y C 2.079 177.949 175.900 -0.050 0.000 1.183 85 Y CA -0.477 57.587 58.100 -0.060 0.000 1.258 85 Y CB -0.354 38.034 38.460 -0.121 0.000 1.108 85 Y HN 0.171 nan 8.280 nan 0.000 0.521 86 A N 0.026 122.880 122.820 0.056 0.000 1.902 86 A HA -0.187 4.134 4.320 0.003 0.000 0.217 86 A C 1.838 179.445 177.584 0.039 0.000 1.181 86 A CA 2.151 54.214 52.037 0.043 0.000 0.623 86 A CB -0.361 18.657 19.000 0.029 0.000 0.818 86 A HN 0.288 nan 8.150 nan 0.000 0.443 87 D N -0.131 120.283 120.400 0.023 0.000 2.117 87 D HA -0.067 4.574 4.640 0.003 0.000 0.198 87 D C 1.934 178.272 176.300 0.064 0.000 0.982 87 D CA 0.759 54.776 54.000 0.029 0.000 0.828 87 D CB -0.336 40.470 40.800 0.009 0.000 0.967 87 D HN 0.407 nan 8.370 nan 0.000 0.464 88 L N 0.417 121.695 121.223 0.091 0.000 2.083 88 L HA -0.176 4.165 4.340 0.003 0.000 0.209 88 L C 2.493 179.503 176.870 0.234 0.000 1.083 88 L CA 0.904 55.862 54.840 0.196 0.000 0.752 88 L CB -0.289 41.915 42.059 0.242 0.000 0.899 88 L HN 0.024 nan 8.230 nan 0.000 0.433 89 S N -0.891 114.874 115.700 0.109 0.000 2.356 89 S HA -0.209 4.263 4.470 0.003 0.000 0.223 89 S C 1.959 176.619 174.600 0.101 0.000 1.032 89 S CA 2.135 60.364 58.200 0.048 0.000 1.005 89 S CB -0.184 63.015 63.200 -0.002 0.000 0.867 89 S HN 0.439 nan 8.310 nan 0.000 0.449 90 T N 2.707 117.307 114.554 0.077 0.000 2.788 90 T HA -0.053 4.298 4.350 0.003 0.000 0.268 90 T C 1.697 176.425 174.700 0.047 0.000 1.044 90 T CA 1.370 63.504 62.100 0.057 0.000 1.139 90 T CB -0.502 68.390 68.868 0.040 0.000 0.867 90 T HN 0.375 nan 8.240 nan 0.000 0.454 91 L N 0.859 122.116 121.223 0.057 0.000 1.994 91 L HA -0.117 4.225 4.340 0.003 0.000 0.208 91 L C 2.178 179.019 176.870 -0.049 0.000 1.071 91 L CA 2.027 56.860 54.840 -0.011 0.000 0.745 91 L CB -0.763 41.279 42.059 -0.028 0.000 0.892 91 L HN 0.268 nan 8.230 nan 0.000 0.431 92 H N -1.562 117.534 119.070 0.044 0.000 2.457 92 H HA -0.058 4.501 4.556 0.006 0.000 0.294 92 H C 2.401 177.743 175.328 0.022 0.000 1.064 92 H CA 1.362 57.454 56.048 0.074 0.000 1.330 92 H CB -0.047 29.886 29.762 0.284 0.000 1.395 92 H HN 0.471 nan 8.280 nan 0.000 0.541 93 S N -0.029 115.756 115.700 0.143 0.000 2.315 93 S HA -0.089 4.383 4.470 0.003 0.000 0.211 93 S C 1.936 176.493 174.600 -0.072 0.000 1.029 93 S CA 0.741 58.986 58.200 0.074 0.000 0.956 93 S CB 0.008 63.269 63.200 0.102 0.000 0.918 93 S HN 0.443 nan 8.310 nan 0.000 0.470 94 E N 0.692 120.855 120.200 -0.061 0.000 2.072 94 E HA -0.101 4.250 4.350 0.003 0.000 0.191 94 E C 2.213 178.647 176.600 -0.276 0.000 0.985 94 E CA 0.856 57.202 56.400 -0.089 0.000 0.801 94 E CB -0.072 29.622 29.700 -0.011 0.000 0.750 94 E HN 0.396 nan 8.360 nan 0.000 0.452 95 K N 0.337 120.585 120.400 -0.253 0.000 2.099 95 K HA -0.039 4.283 4.320 0.003 0.000 0.203 95 K C 1.817 178.180 176.600 -0.394 0.000 1.047 95 K CA 0.385 56.522 56.287 -0.249 0.000 0.963 95 K CB 0.245 32.671 32.500 -0.123 0.000 0.759 95 K HN 0.019 nan 8.250 nan 0.000 0.451 96 L N 1.003 122.021 121.223 -0.341 0.000 2.446 96 L HA 0.027 4.369 4.340 0.003 0.000 0.219 96 L C 0.045 176.816 176.870 -0.166 0.000 1.116 96 L CA 1.155 55.855 54.840 -0.234 0.000 0.844 96 L CB -0.878 41.058 42.059 -0.205 0.000 0.970 96 L HN 0.322 nan 8.230 nan 0.000 0.457 97 H N -1.856 117.245 119.070 0.053 0.000 2.791 97 H HA -0.115 4.442 4.556 0.001 0.000 0.302 97 H C 0.157 175.546 175.328 0.102 0.000 1.198 97 H CA 0.247 56.342 56.048 0.079 0.000 1.145 97 H CB -2.170 27.640 29.762 0.079 0.000 1.385 97 H HN 0.021 nan 8.280 nan 0.000 0.409 98 V N 1.347 121.260 119.914 -0.001 0.000 2.555 98 V HA 0.005 4.127 4.120 0.003 0.000 0.286 98 V C 1.285 177.316 176.094 -0.105 0.000 1.044 98 V CA -0.258 61.905 62.300 -0.228 0.000 1.026 98 V CB 1.692 33.269 31.823 -0.411 0.000 0.981 98 V HN 0.310 nan 8.190 nan 0.000 0.480 99 D N 7.601 127.962 120.400 -0.065 0.000 2.458 99 D HA 0.058 4.700 4.640 0.003 0.000 0.243 99 D C -1.302 174.884 176.300 -0.191 0.000 1.146 99 D CA -1.239 52.730 54.000 -0.052 0.000 0.877 99 D CB 1.945 42.750 40.800 0.008 0.000 1.176 99 D HN 0.294 nan 8.370 nan 0.000 0.461 100 P HA -0.162 nan 4.420 nan 0.000 0.219 100 P C 0.847 178.134 177.300 -0.022 0.000 1.146 100 P CA 0.945 64.070 63.100 0.041 0.000 0.808 100 P CB 0.308 32.068 31.700 0.099 0.000 0.779 101 D N -0.362 120.001 120.400 -0.063 0.000 2.219 101 D HA -0.141 4.501 4.640 0.003 0.000 0.205 101 D C 1.635 177.869 176.300 -0.109 0.000 0.970 101 D CA 0.846 54.815 54.000 -0.052 0.000 0.851 101 D CB -0.384 40.399 40.800 -0.029 0.000 0.943 101 D HN -0.086 nan 8.370 nan 0.000 0.488 102 N N -0.409 118.158 118.700 -0.221 0.000 2.289 102 N HA -0.129 4.613 4.740 0.003 0.000 0.184 102 N C 1.276 176.605 175.510 -0.302 0.000 1.016 102 N CA 0.602 53.492 53.050 -0.267 0.000 0.872 102 N CB -0.350 37.947 38.487 -0.317 0.000 0.973 102 N HN 0.304 nan 8.380 nan 0.000 0.433 103 F N 1.468 121.370 119.950 -0.079 0.000 2.186 103 F HA -0.013 4.510 4.527 -0.007 0.000 0.299 103 F C 2.310 178.044 175.800 -0.109 0.000 1.090 103 F CA 0.797 58.729 58.000 -0.113 0.000 1.307 103 F CB -0.384 38.525 39.000 -0.153 0.000 1.019 103 F HN -0.024 nan 8.300 nan 0.000 0.489 104 K N 0.975 121.405 120.400 0.050 0.000 2.057 104 K HA -0.136 4.186 4.320 0.003 0.000 0.207 104 K C 2.087 178.651 176.600 -0.061 0.000 1.049 104 K CA 1.219 57.502 56.287 -0.008 0.000 0.931 104 K CB -0.572 31.916 32.500 -0.019 0.000 0.714 104 K HN 0.294 nan 8.250 nan 0.000 0.440 105 L N 0.817 121.940 121.223 -0.166 0.000 2.012 105 L HA -0.233 4.109 4.340 0.003 0.000 0.210 105 L C 2.624 179.443 176.870 -0.085 0.000 1.073 105 L CA 0.764 55.400 54.840 -0.341 0.000 0.748 105 L CB -0.610 41.002 42.059 -0.745 0.000 0.891 105 L HN 0.180 nan 8.230 nan 0.000 0.431 106 L N 0.193 121.392 121.223 -0.040 0.000 2.083 106 L HA -0.188 4.154 4.340 0.003 0.000 0.209 106 L C 2.831 179.732 176.870 0.052 0.000 1.083 106 L CA 2.180 57.041 54.840 0.036 0.000 0.752 106 L CB -0.636 41.454 42.059 0.051 0.000 0.899 106 L HN 0.384 nan 8.230 nan 0.000 0.433 107 S N -1.730 113.991 115.700 0.035 0.000 2.402 107 S HA -0.170 4.301 4.470 0.003 0.000 0.229 107 S C 1.721 176.367 174.600 0.077 0.000 1.021 107 S CA 1.092 59.312 58.200 0.033 0.000 0.974 107 S CB -0.706 62.480 63.200 -0.024 0.000 0.800 107 S HN 0.503 nan 8.310 nan 0.000 0.484 108 D N 1.131 121.580 120.400 0.080 0.000 2.144 108 D HA -0.001 4.641 4.640 0.003 0.000 0.200 108 D C 1.990 178.364 176.300 0.123 0.000 0.978 108 D CA 0.992 55.062 54.000 0.118 0.000 0.833 108 D CB -0.694 40.182 40.800 0.128 0.000 0.961 108 D HN 0.472 nan 8.370 nan 0.000 0.470 109 C N 0.409 119.781 119.300 0.120 0.000 2.440 109 C HA 0.004 4.466 4.460 0.003 0.000 0.278 109 C C 2.825 177.843 174.990 0.046 0.000 1.295 109 C CA -0.145 58.920 59.018 0.077 0.000 1.738 109 C CB -0.853 26.931 27.740 0.074 0.000 1.987 109 C HN 0.333 nan 8.230 nan 0.000 0.492 110 I N 0.866 121.483 120.570 0.079 0.000 2.179 110 I HA -0.210 3.962 4.170 0.003 0.000 0.242 110 I C 2.564 178.756 176.117 0.125 0.000 1.088 110 I CA 1.728 63.087 61.300 0.099 0.000 1.357 110 I CB -0.891 37.211 38.000 0.169 0.000 1.051 110 I HN 0.313 nan 8.210 nan 0.000 0.409 111 T N 1.184 115.878 114.554 0.234 0.000 2.720 111 T HA -0.148 4.204 4.350 0.003 0.000 0.268 111 T C 1.925 176.576 174.700 -0.081 0.000 1.037 111 T CA 1.461 63.696 62.100 0.225 0.000 1.144 111 T CB -0.284 68.793 68.868 0.348 0.000 0.864 111 T HN 0.239 nan 8.240 nan 0.000 0.444 112 I N 0.592 121.142 120.570 -0.033 0.000 2.315 112 I HA -0.130 4.042 4.170 0.003 0.000 0.248 112 I C 2.402 178.414 176.117 -0.175 0.000 1.117 112 I CA 0.803 62.046 61.300 -0.095 0.000 1.404 112 I CB -0.256 37.727 38.000 -0.028 0.000 1.071 112 I HN 0.092 nan 8.210 nan 0.000 0.419 113 V N 0.461 120.286 119.914 -0.149 0.000 2.358 113 V HA -0.250 3.871 4.120 0.003 0.000 0.246 113 V C 2.322 178.256 176.094 -0.267 0.000 1.047 113 V CA 1.430 63.629 62.300 -0.168 0.000 1.035 113 V CB -0.422 31.332 31.823 -0.114 0.000 0.658 113 V HN 0.345 nan 8.190 nan 0.000 0.452 114 L N 0.864 121.866 121.223 -0.368 0.000 2.046 114 L HA -0.061 4.280 4.340 0.003 0.000 0.208 114 L C 2.468 178.894 176.870 -0.739 0.000 1.077 114 L CA 2.287 56.798 54.840 -0.547 0.000 0.747 114 L CB -0.947 40.663 42.059 -0.748 0.000 0.896 114 L HN 0.227 nan 8.230 nan 0.000 0.432 115 A N -0.451 121.802 122.820 -0.946 0.000 1.908 115 A HA -0.167 4.155 4.320 0.003 0.000 0.218 115 A C 2.463 179.802 177.584 -0.407 0.000 1.181 115 A CA 1.968 53.461 52.037 -0.907 0.000 0.627 115 A CB -1.222 17.416 19.000 -0.604 0.000 0.818 115 A HN 0.564 nan 8.150 nan 0.000 0.445 116 A N -0.391 122.247 122.820 -0.304 0.000 1.933 116 A HA -0.182 4.139 4.320 0.003 0.000 0.218 116 A C 2.150 179.620 177.584 -0.189 0.000 1.175 116 A CA 2.060 53.976 52.037 -0.202 0.000 0.628 116 A CB -0.419 18.486 19.000 -0.158 0.000 0.814 116 A HN 0.593 nan 8.150 nan 0.000 0.444 117 K N -0.858 119.413 120.400 -0.216 0.000 2.007 117 K HA -0.016 4.305 4.320 0.003 0.000 0.206 117 K C 2.028 178.534 176.600 -0.157 0.000 1.047 117 K CA 1.489 57.673 56.287 -0.171 0.000 0.937 117 K CB -0.239 32.155 32.500 -0.176 0.000 0.718 117 K HN 0.472 nan 8.250 nan 0.000 0.438 118 M N 0.417 119.904 119.600 -0.189 0.000 2.319 118 M HA 0.007 4.488 4.480 0.003 0.000 0.265 118 M C 1.402 177.656 176.300 -0.078 0.000 1.068 118 M CA 1.005 56.240 55.300 -0.110 0.000 1.118 118 M CB -0.366 32.206 32.600 -0.046 0.000 1.395 118 M HN 0.532 nan 8.290 nan 0.000 0.435 119 G N 0.643 109.365 108.800 -0.129 0.000 2.622 119 G HA2 -0.344 3.618 3.960 0.003 0.000 0.307 119 G HA3 -0.344 3.618 3.960 0.003 0.000 0.307 119 G C 0.418 175.236 174.900 -0.138 0.000 1.226 119 G CA 0.594 45.579 45.100 -0.192 0.000 0.997 119 G HN 0.494 nan 8.290 nan 0.000 0.551 120 H N 1.161 120.244 119.070 0.022 0.000 2.521 120 H HA 0.208 4.765 4.556 0.002 0.000 0.286 120 H C 2.822 178.171 175.328 0.035 0.000 1.034 120 H CA 1.713 57.780 56.048 0.031 0.000 1.278 120 H CB -0.627 29.142 29.762 0.012 0.000 1.386 120 H HN 0.702 nan 8.280 nan 0.000 0.567 121 A N 0.314 123.201 122.820 0.112 0.000 2.168 121 A HA -0.092 4.230 4.320 0.003 0.000 0.215 121 A C 0.915 178.566 177.584 0.112 0.000 1.152 121 A CA -0.109 51.972 52.037 0.074 0.000 0.716 121 A CB -0.759 18.252 19.000 0.018 0.000 0.794 121 A HN 0.202 nan 8.150 nan 0.000 0.465 122 F N 3.143 123.074 119.950 -0.031 0.000 2.659 122 F HA 0.216 4.743 4.527 -0.001 0.000 0.360 122 F C 1.273 177.078 175.800 0.009 0.000 1.218 122 F CA -0.265 57.710 58.000 -0.041 0.000 1.317 122 F CB -0.722 38.235 39.000 -0.072 0.000 1.697 122 F HN 0.176 nan 8.300 nan 0.000 0.637 123 T N -0.311 114.179 114.554 -0.107 0.000 2.748 123 T HA 0.332 4.684 4.350 0.003 0.000 0.304 123 T C 1.571 176.146 174.700 -0.209 0.000 1.041 123 T CA -0.215 61.827 62.100 -0.098 0.000 1.033 123 T CB 1.132 69.965 68.868 -0.060 0.000 0.995 123 T HN 0.427 nan 8.240 nan 0.000 0.536 124 A N 0.015 122.771 122.820 -0.108 0.000 1.908 124 A HA -0.108 4.214 4.320 0.003 0.000 0.218 124 A C 2.331 179.845 177.584 -0.117 0.000 1.181 124 A CA 2.011 53.989 52.037 -0.100 0.000 0.627 124 A CB -1.225 17.752 19.000 -0.037 0.000 0.818 124 A HN 1.046 nan 8.150 nan 0.000 0.445 125 E N -0.926 119.221 120.200 -0.089 0.000 2.110 125 E HA -0.147 4.204 4.350 0.003 0.000 0.193 125 E C 1.917 178.465 176.600 -0.086 0.000 0.988 125 E CA 1.565 57.931 56.400 -0.058 0.000 0.804 125 E CB -0.123 29.558 29.700 -0.031 0.000 0.745 125 E HN 0.571 nan 8.360 nan 0.000 0.458 126 T N 0.597 115.043 114.554 -0.180 0.000 2.737 126 T HA -0.209 4.143 4.350 0.003 0.000 0.265 126 T C 1.796 176.285 174.700 -0.352 0.000 1.038 126 T CA 1.412 63.369 62.100 -0.237 0.000 1.144 126 T CB -0.232 68.440 68.868 -0.327 0.000 0.866 126 T HN 0.287 nan 8.240 nan 0.000 0.434 127 Q N 0.541 119.944 119.800 -0.661 0.000 2.096 127 Q HA -0.109 4.233 4.340 0.003 0.000 0.204 127 Q C 2.522 178.506 176.000 -0.027 0.000 0.982 127 Q CA 1.775 57.270 55.803 -0.514 0.000 0.850 127 Q CB -0.565 27.912 28.738 -0.437 0.000 0.901 127 Q HN 0.563 nan 8.270 nan 0.000 0.422 128 G N 0.317 109.102 108.800 -0.024 0.000 2.421 128 G HA2 -0.253 3.709 3.960 0.003 0.000 0.216 128 G HA3 -0.253 3.709 3.960 0.003 0.000 0.216 128 G C 1.462 176.443 174.900 0.135 0.000 1.171 128 G CA 0.955 46.090 45.100 0.058 0.000 0.775 128 G HN 0.511 nan 8.290 nan 0.000 0.543 129 A N 0.142 123.051 122.820 0.150 0.000 1.898 129 A HA 0.123 4.445 4.320 0.003 0.000 0.216 129 A C 2.196 179.982 177.584 0.336 0.000 1.181 129 A CA 1.435 53.620 52.037 0.247 0.000 0.620 129 A CB -0.526 18.590 19.000 0.192 0.000 0.819 129 A HN 0.392 nan 8.150 nan 0.000 0.442 130 F N 0.527 120.578 119.950 0.169 0.000 2.102 130 F HA -0.213 4.317 4.527 0.005 0.000 0.298 130 F C 2.632 178.615 175.800 0.303 0.000 1.105 130 F CA 2.123 60.282 58.000 0.265 0.000 1.239 130 F CB -0.151 39.008 39.000 0.265 0.000 0.991 130 F HN 0.270 nan 8.300 nan 0.000 0.474 131 Q N 0.087 120.039 119.800 0.253 0.000 2.167 131 Q HA -0.245 4.096 4.340 0.003 0.000 0.202 131 Q C 2.176 178.220 176.000 0.074 0.000 0.970 131 Q CA 1.644 57.514 55.803 0.111 0.000 0.855 131 Q CB -0.240 28.590 28.738 0.155 0.000 0.911 131 Q HN 0.424 nan 8.270 nan 0.000 0.438 132 K N 0.401 120.897 120.400 0.161 0.000 2.057 132 K HA -0.185 4.137 4.320 0.003 0.000 0.207 132 K C 1.873 178.633 176.600 0.267 0.000 1.049 132 K CA 1.122 57.513 56.287 0.174 0.000 0.931 132 K CB -0.175 32.460 32.500 0.224 0.000 0.714 132 K HN 0.101 nan 8.250 nan 0.000 0.440 133 F N 1.705 121.791 119.950 0.227 0.000 2.102 133 F HA -0.166 4.366 4.527 0.008 0.000 0.298 133 F C 1.620 177.385 175.800 -0.057 0.000 1.105 133 F CA 1.442 59.533 58.000 0.152 0.000 1.239 133 F CB -0.294 38.679 39.000 -0.045 0.000 0.991 133 F HN -0.029 nan 8.300 nan 0.000 0.474 134 L N -0.019 121.009 121.223 -0.324 0.000 2.083 134 L HA -0.199 4.143 4.340 0.003 0.000 0.209 134 L C 2.805 179.475 176.870 -0.332 0.000 1.083 134 L CA 1.097 55.668 54.840 -0.449 0.000 0.752 134 L CB -1.280 40.568 42.059 -0.352 0.000 0.899 134 L HN 0.293 nan 8.230 nan 0.000 0.433 135 A N -0.202 122.504 122.820 -0.190 0.000 1.902 135 A HA -0.152 4.169 4.320 0.003 0.000 0.217 135 A C 2.324 179.792 177.584 -0.193 0.000 1.181 135 A CA 1.817 53.769 52.037 -0.142 0.000 0.623 135 A CB -0.767 18.188 19.000 -0.075 0.000 0.818 135 A HN 0.207 nan 8.150 nan 0.000 0.443 136 V N -0.467 119.323 119.914 -0.206 0.000 2.358 136 V HA -0.208 3.913 4.120 0.003 0.000 0.246 136 V C 2.550 178.446 176.094 -0.331 0.000 1.047 136 V CA 1.904 64.079 62.300 -0.208 0.000 1.035 136 V CB -0.712 31.076 31.823 -0.059 0.000 0.658 136 V HN 0.372 nan 8.190 nan 0.000 0.452 137 V N -0.463 119.125 119.914 -0.544 0.000 2.358 137 V HA -0.194 3.927 4.120 0.003 0.000 0.246 137 V C 2.428 178.160 176.094 -0.604 0.000 1.047 137 V CA 1.703 63.551 62.300 -0.753 0.000 1.035 137 V CB -0.322 30.897 31.823 -1.008 0.000 0.658 137 V HN 0.399 nan 8.190 nan 0.000 0.452 138 V N -0.316 119.339 119.914 -0.431 0.000 2.407 138 V HA -0.258 3.864 4.120 0.003 0.000 0.248 138 V C 2.690 178.636 176.094 -0.248 0.000 1.055 138 V CA 2.356 64.471 62.300 -0.307 0.000 1.049 138 V CB -0.524 31.211 31.823 -0.148 0.000 0.662 138 V HN 0.632 nan 8.190 nan 0.000 0.455 139 S N -0.262 115.324 115.700 -0.190 0.000 2.368 139 S HA -0.186 4.286 4.470 0.003 0.000 0.225 139 S C 2.135 176.666 174.600 -0.115 0.000 1.030 139 S CA 1.694 59.842 58.200 -0.087 0.000 0.999 139 S CB -0.295 62.867 63.200 -0.063 0.000 0.844 139 S HN 0.618 nan 8.310 nan 0.000 0.459 140 A N 1.319 124.025 122.820 -0.189 0.000 1.898 140 A HA 0.088 4.409 4.320 0.003 0.000 0.216 140 A C 2.252 179.708 177.584 -0.214 0.000 1.181 140 A CA 1.369 53.319 52.037 -0.146 0.000 0.620 140 A CB -0.801 18.125 19.000 -0.123 0.000 0.819 140 A HN 0.568 nan 8.150 nan 0.000 0.442 141 L N -0.834 120.128 121.223 -0.435 0.000 2.027 141 L HA -0.106 4.236 4.340 0.003 0.000 0.206 141 L C 2.626 179.178 176.870 -0.531 0.000 1.074 141 L CA 1.164 55.598 54.840 -0.675 0.000 0.745 141 L CB -0.597 40.642 42.059 -1.366 0.000 0.898 141 L HN 0.500 nan 8.230 nan 0.000 0.433 142 G N -1.307 107.290 108.800 -0.338 0.000 2.848 142 G HA2 -0.095 3.867 3.960 0.003 0.000 0.208 142 G HA3 -0.095 3.867 3.960 0.003 0.000 0.208 142 G C 0.690 175.571 174.900 -0.030 0.000 1.152 142 G CA -0.196 44.917 45.100 0.022 0.000 0.789 142 G HN 0.323 nan 8.290 nan 0.000 0.531 143 K N -0.183 120.174 120.400 -0.072 0.000 3.150 143 K HA -0.174 4.148 4.320 0.003 0.000 0.267 143 K C 0.075 176.587 176.600 -0.147 0.000 1.028 143 K CA 0.285 56.537 56.287 -0.059 0.000 0.753 143 K CB -1.054 31.430 32.500 -0.026 0.000 1.288 143 K HN 0.572 nan 8.250 nan 0.000 0.473 144 Q N 0.161 119.891 119.800 -0.116 0.000 2.364 144 Q HA 0.094 4.436 4.340 0.003 0.000 0.267 144 Q C -0.215 175.610 176.000 -0.291 0.000 0.999 144 Q CA 0.075 55.729 55.803 -0.250 0.000 0.886 144 Q CB 0.346 29.046 28.738 -0.063 0.000 1.243 144 Q HN 0.207 nan 8.270 nan 0.000 0.415 145 Y N 1.669 121.781 120.300 -0.313 0.000 2.402 145 Y HA 0.157 4.713 4.550 0.010 0.000 0.333 145 Y C 0.203 175.754 175.900 -0.582 0.000 1.076 145 Y CA -0.048 57.875 58.100 -0.294 0.000 1.299 145 Y CB 0.447 38.798 38.460 -0.181 0.000 1.197 145 Y HN 0.646 nan 8.280 nan 0.000 0.517 146 H N 0.000 119.158 119.070 0.146 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.088 56.048 0.066 0.000 1.023 146 H CB 0.000 29.778 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496